REMARK Name = BDB030990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.817 -0.618 -0.457 0.00 0.00 +0.083 A ATOM 2 C LIG 1 3.688 0.785 -0.559 0.00 0.00 +0.172 A ATOM 3 C LIG 1 2.499 1.388 -0.121 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.417 0.658 0.362 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.392 1.594 0.709 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.862 2.852 0.385 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.528 -0.745 0.412 0.00 0.00 +0.013 A ATOM 8 N LIG 1 2.138 2.716 -0.097 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.736 3.469 -0.412 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.720 -1.363 0.001 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.940 1.334 1.230 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.411 1.878 2.403 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.702 1.521 2.715 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.459 0.697 1.964 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.907 0.199 0.856 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.667 0.492 0.459 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.632 2.775 3.291 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.622 2.329 3.567 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.222 2.946 4.512 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -0.494 4.033 2.789 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.605 -0.671 0.032 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -3.096 -0.648 -0.846 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -5.045 -0.431 -0.077 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.831 -1.173 1.029 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -7.291 -0.985 0.963 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -7.742 -1.791 1.394 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.801 -0.778 -0.390 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.952 -1.453 -1.459 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -5.517 -0.923 -1.463 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 6.271 -0.822 -0.427 0.00 0.00 +0.407 C ATOM 31 N LIG 1 5.021 -1.291 -0.854 0.00 0.00 -0.237 N ATOM 32 C LIG 1 4.915 -2.630 -1.422 0.00 0.00 +0.142 C ATOM 33 O LIG 1 6.466 0.131 0.318 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 8.595 -1.150 -0.510 0.00 0.00 +0.282 C ATOM 35 O LIG 1 7.295 -1.583 -0.917 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 O LIG 1 4.667 1.573 -1.111 0.00 0.00 -0.430 OA BRANCH 36 37 ATOM 37 C LIG 1 4.542 1.574 -2.525 0.00 0.00 +0.541 C ATOM 38 F LIG 1 3.620 2.511 -2.868 0.00 0.00 -0.166 F ATOM 39 F LIG 1 5.726 1.995 -3.039 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8